N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide

• ChemBase编号: 369862
• 分子式: C18H20N4OS
• 平均质量: 340.4426
• 单一同位素质量: 340.13578228
• SMILES: n1c(c(sc1C)CNC(=O)c1cc2nc(c(nc2cc1)C)C)CC
• Canonical SMILES: CCc1nc(sc1CNC(=O)c1ccc2c(c1)nc(c(n2)C)C)C
• InChI: InChI=1S/C18H20N4OS/c1-5-14-17(24-12(4)22-14)9-19-18(23)13-6-7-15-16(8-13)21-11(3)10(2)20-15/h6-8H,5,9H2,1-4H3,(H,19,23)
• InChIKey: DCXZJXNWPLZWIQ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• IUPAC传统名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dimethylquinoxaline-6-carboxamide
• 别名: N-[(4-ethyl-2-methyl-1,3-thiazol-5-yl)methyl]-2,3-dimethyl-6-quinoxalinecarboxamide

理论计算性质

JChem

• Acid pKa: 14.619491
• 质子受体: 4
• 质子供体: 1
• LogD (pH = 5.5): 2.1053681
• LogD (pH = 7.4): 2.106793
• Log P: 2.106811
• 摩尔折射率: 93.8727 cm^3
• 极化性: 36.98005 Å^3
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 4
• 质子供体: 1
• Log P: 2.87
• LOG S: -4.13
• 极化表面积: 67.77 Å^2
• 可自由旋转的化学键: 4